SID17408869

ID: ALA1511739

Chembl Id: CHEMBL1511739

PubChem CID: 1012180

Max Phase: Preclinical

Molecular Formula: C23H16Cl2N4O2

Molecular Weight: 451.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NNC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12)Nc1ccccc1

Standard InChI:  InChI=1S/C23H16Cl2N4O2/c24-18-11-10-14(12-19(18)25)21-13-17(16-8-4-5-9-20(16)27-21)22(30)28-29-23(31)26-15-6-2-1-3-7-15/h1-13H,(H,28,30)(H2,26,29,31)

Standard InChI Key:  ZRIKFWHKQUHDRF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1511739

   2-{[2-(3,4-dichlorophenyl)-4-quinolinyl]carbonyl}-N-phenylhydrazinecarboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 451.31

Molecular Weight (Monoisotopic): 450.0650

AlogP: 5.68

#Rotatable Bonds: 3

Polar Surface Area: 83.12

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.09

CX Basic pKa: 1.11

CX LogP: 5.54

CX LogD: 5.54

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.35

Np Likeness Score: -1.84

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays